MMsINC Database Search


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MMsINC code: MMs03211699

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O1c2c(ccc(NCC)c2)C(=CC1=O)C

InChI:

InChI=1/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4141 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -3.22507	SlogP: 2.4407	Reactive groups: 0

Topological Properties
Globularity: 0.0159127	Sterimol/B1: 2.37625	Sterimol/B2: 2.51291	Sterimol/B3: 3.89032
Sterimol/B4: 4.74799	Sterimol/L: 13.4707

Surface and Volume Properties
Accessible surface: 417.982	Positive charged surface: 259.433	Negative charged surface: 158.549	Volume: 200.75
Hydrophobic surface: 307.746	Hydrophilic surface: 110.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.